N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

C46H27N3S — CID 170280690

IUPACN-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
SMILESc1ccc2c(N(c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)c3cccc4sc5ccccc5c34)cccc2c1
InChIInChI=1S/C46H27N3S/c1-2-13-30-28(11-1)12-9-19-36(30)47(40-20-10-22-43-44(40)35-16-5-8-21-42(35)50-43)29-23-26-39-41(27-29)49-38-18-7-4-15-32(38)34-25-24-33-31-14-3-6-17-37(31)48(39)45(33)46(34)49/h1-27H
InChIKeyBECWEYXALWHEOU-UHFFFAOYSA-N
MW653.81 g/mol
LogP13.23
Rot. Bonds3

About N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (PubChem CID 170280690) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
PubChem CID170280690
Molecular FormulaC46H27N3S
Molecular Weight653.81 g/mol
Exact Mass653.19
IUPAC NameN-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
SMILESc1ccc2c(N(c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)c3cccc4sc5ccccc5c34)cccc2c1
InChIInChI=1S/C46H27N3S/c1-2-13-30-28(11-1)12-9-19-36(30)47(40-20-10-22-43-44(40)35-16-5-8-21-42(35)50-43)29-23-26-39-41(27-29)49-38-18-7-4-15-32(38)34-25-24-33-31-14-3-6-17-37(31)48(39)45(33)46(34)49/h1-27H
InChIKeyBECWEYXALWHEOU-UHFFFAOYSA-N
XLogP13.23
TPSA12.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine with MolForge

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Related Compounds

N-dibenzothiophen-1-yl-N-(4-phenylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280857
N-dibenzofuran-3-yl-N-dibenzothiophen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280148
N,N-di(dibenzothiophen-2-yl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280652
N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280684
N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280667
N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
CID 170138626
N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine
CID 170139006
N-dibenzothiophen-1-yl-9-phenyl-N-(9-phenylcarbazol-4-yl)carbazol-2-amine
CID 170286393
N,N-dinaphthalen-1-ylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170272731
N-[3-[3-(8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-yl)phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-3-amine
CID 170281304
8-carbazol-9-yl-N,N-dinaphthalen-1-yldibenzothiophen-3-amine
CID 90372254
N-[2-(3-naphthalen-1-ylphenyl)phenyl]-N-triphenylen-2-yldibenzothiophen-1-amine
CID 168846152

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
The IUPAC name of N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (CID 170280690) is N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is c1ccc2c(N(c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)c3cccc4sc5ccccc5c34)cccc2c1.
What is the InChIKey of N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
The InChIKey is BECWEYXALWHEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-13-30-28(11-1)12-9-19-36(30)47(40-20-10-22-43-44(40)35-16-5-8-21-42(35)50-43)29-23-26-39-41(27-29)49-38-18-7-4-15-32(38)34-25-24-33-31-14-3-6-17-37(31)48(39)45(33)46(34)49/h1-27H.
What are the key properties of N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?
N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine has a molecular weight of 653.81 g/mol, XLogP of 13.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-N-naphthalen-1-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is sourced from PubChem (CID 170280690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).